material

ScPO4

ID:

mp-4200

DOI:

10.17188/1207954


Tags: Scandium phosphate Scandium phosphate(V)

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-3.374 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
3.59 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
4.519 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
I41/amd [141]
Hall
I 4bw 2bw 1bw
Point Group
4/mmm
Crystal System
tetragonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Cu (mp-30) <1 0 0> <0 0 1> 0.000 222.3
InP (mp-20351) <1 0 0> <0 0 1> 0.003 177.9
Ni (mp-23) <1 0 0> <0 0 1> 0.006 222.3
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.011 116.6
MgF2 (mp-1249) <1 0 1> <1 1 1> 0.013 212.1
C (mp-48) <1 1 0> <1 0 0> 0.031 233.2
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.032 222.3
Si (mp-149) <1 1 1> <1 0 0> 0.033 155.5
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.034 155.5
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.039 44.5
CdTe (mp-406) <1 1 0> <1 0 0> 0.040 311.0
BaF2 (mp-1029) <1 1 1> <1 0 0> 0.040 272.1
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.042 222.3
InSb (mp-20012) <1 1 0> <1 0 0> 0.043 311.0
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.043 266.8
Ni (mp-23) <1 1 0> <1 0 0> 0.048 349.9
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.048 311.2
C (mp-66) <1 1 1> <1 0 0> 0.048 155.5
BN (mp-984) <1 0 1> <1 1 1> 0.052 141.4
InSb (mp-20012) <1 0 0> <0 0 1> 0.053 44.5
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.057 155.5
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.064 233.2
CdTe (mp-406) <1 0 0> <0 0 1> 0.067 44.5
GaSe (mp-1943) <0 0 1> <1 0 1> 0.070 177.2
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.073 219.9
PbS (mp-21276) <1 0 0> <0 0 1> 0.085 177.9
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.088 155.5
CdWO4 (mp-19387) <0 1 1> <1 1 1> 0.089 282.8
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.095 349.9
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.102 349.9
LiF (mp-1138) <1 1 1> <1 0 0> 0.114 116.6
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.121 222.3
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.122 219.9
WS2 (mp-224) <1 0 1> <1 1 0> 0.124 274.9
SiC (mp-11714) <0 0 1> <1 0 0> 0.128 155.5
GaP (mp-2490) <1 1 1> <1 0 0> 0.131 155.5
GaN (mp-804) <0 0 1> <1 1 0> 0.137 329.9
YAlO3 (mp-3792) <1 0 0> <1 1 1> 0.137 282.8
SiC (mp-7631) <0 0 1> <1 0 0> 0.138 155.5
CdSe (mp-2691) <1 1 0> <1 0 0> 0.143 272.1
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.148 59.1
GaSb (mp-1156) <1 1 0> <1 0 0> 0.153 272.1
C (mp-66) <1 1 0> <1 0 0> 0.153 272.1
SiC (mp-7631) <1 0 0> <1 1 1> 0.163 141.4
ZnO (mp-2133) <1 0 0> <1 0 1> 0.164 177.2
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.169 233.2
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.170 272.1
MgO (mp-1265) <1 0 0> <0 0 1> 0.171 88.9
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.172 311.0
PbSe (mp-2201) <1 1 0> <1 0 0> 0.174 272.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
382 112 112 0 0 0
112 254 37 0 0 0
112 37 254 0 0 0
0 0 0 35 0 0
0 0 0 0 90 0
0 0 0 0 0 90
Compliance Tensor Sij (10-12Pa-1)
3.4 -1.3 -1.3 0 0 0
-1.3 4.5 -0.1 0 0 0
-1.3 -0.1 4.5 0 0 0
0 0 0 28.7 0 0
0 0 0 0 11.1 0
0 0 0 0 0 11.1
Shear Modulus GV
85 GPa
Bulk Modulus KV
157 GPa
Shear Modulus GR
70 GPa
Bulk Modulus KR
142 GPa
Shear Modulus GVRH
78 GPa
Bulk Modulus KVRH
150 GPa
Elastic Anisotropy
1.14
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: O P Sc_sv
Final Energy/Atom
-8.1516 eV
Corrected Energy
-103.4376 eV
-103.4376 eV = -97.8193 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 16648
  • 74483
  • 201132

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)